Efficient Cu Decorated Inorganic B12P12 Nanoclusters for Sensing Toxic COCl2 Gas: A Detailed DFT Study

Abstract

Gas sensing materials have been widely explored recently owing to their versatile environmental and agriculture monitoring applications. Phosgene (COCl2) is a toxic and harmful gas, therefore, a reliable and sensitive technique is required for monitoring its quantity in the atmosphere. In this study, pure as well as copper decorated B[Formula: see text]P[Formula: see text](Cu-BP) nanoclusters were analyzed using DFT method to investigate their specific potential for phosgene gas adsorption. Cu interaction resulted in three optimized geometries S1, S2 and S3 with interaction energies of [Formula: see text]234.52[Formula: see text]kJ/mol, [Formula: see text]214.59[Formula: see text]kJ/mol and [Formula: see text]266.45[Formula: see text]kJ/mol, respectively. In all these three cases, the COCl2 prefers to interact at the top of the cage. The phosgene molecule (COCl2) interacts with bare nanocage at a distance of 3.22[Formula: see text]Å with interaction energy of [Formula: see text]6.22[Formula: see text]kJ/mol, while the observed interaction energies of phosgene at Cu decorated B[Formula: see text]P[Formula: see text] are [Formula: see text]76.90[Formula: see text]kJ/mol, [Formula: see text]119.03[Formula: see text]kJ/mol and [Formula: see text]29.60[Formula: see text]kJ/mol, respectively. To observe the variations in electronic structure, fermi level, molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs), natural bonding orbital ([Formula: see text]), softness, hardness, chemical potential and electrophilicity are calculated before and after phosgene adsorption. Energy gap reduce significantly after phosgene adsorption from 2.31[Formula: see text]eV, 2.05[Formula: see text]eV and 2.46[Formula: see text]eV to 1.54[Formula: see text]eV, 1.57[Formula: see text]eV and 2.45[Formula: see text]eV, respectively. Results of all analysis suggested that decoration of Cu significantly enhanced the adsorption power of B[Formula: see text]P[Formula: see text] nan-cluster for COCl2 molecule. Therefore, the Cu-decorated B[Formula: see text]P[Formula: see text] nanocages are considered as potential candidates for application in COCl2 sensors.